methyl (2S,4S)-4-[4-(ethoxycarbonyl)phenoxy]pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 47518
• Molecular Formular: C15H20ClNO5
• Molecular Mass: 329.776
• Monoisotopic Mass: 329.10300043
• SMILES: Cl.[C@@H]1(C[C@H](NC1)C(=O)OC)Oc1ccc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)O[C@@H]1CN[C@@H](C1)C(=O)OC.Cl
• InChI: InChI=1S/C15H19NO5.ClH/c1-3-20-14(17)10-4-6-11(7-5-10)21-12-8-13(16-9-12)15(18)19-2;/h4-7,12-13,16H,3,8-9H2,1-2H3;1H/t12-,13-;/m0./s1
• InChIKey: ABDLBEZUYRXTCO-QNTKWALQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-4-[4-(ethoxycarbonyl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl (2S,4S)-4-[4-(ethoxycarbonyl)phenoxy]pyrrolidine-2-carboxylate hydrochloride
• Synonyms: Methyl (2S,4S)-4-[4-(ethoxycarbonyl)phenoxy]-2-pyrrolidinecarboxylate hydrochloride

Database IDs

• MDL Number: MFCD13561376
• PubChem SID: 162052281
• PubChem CID: 56831432

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55322665
• LogD (pH = 7.4): 1.5436099
• Log P: 1.5954915
• Molar Refractivity: 75.1851 cm^3
• Polarizability: 29.91805 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false